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Hello Nimira-- > > ... > X-PLOR>end loop main > %X-PLOR-ERR: wrong LOOP-label: > end loop main This is due to limitations of the XPLOR parser. Please take the IVM setup part outside of the loop. i.e. move this part: > 12 dynamics internal > 13 reset > 14 print verbose=loopinfo > 15 print verbose=loopdebug > > 16 group (resid 500 ) > 17 hinge rotate (resid 500) > > 18 evaluate ($res = 1) > 19 while ($res le $maxResid) loop group > 20 group (resid $res and resname PHE and > 21 (name CG or name CD1 or name CD2 or name CE1 > or name CE2 or name CZ)) > 22 ... > 23 evaluate ($res = $res + 1) > 24 end loop group > > 25 set message on echo on end > 26 cloop=false > 27 auto torsion > 28 maxe 10000 > 29 end to before the while ... loop main section. Also, these statements only causing informational messages to be printed, so they can be safely removed. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.2.2 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFETqquPK2zrJwS/lYRAnY4AJ0dLZ9Mb1i5/Lou/D9YDGuGeN0dCACfYldd angkRlMWgS5cFdEbXL/YPCE= =4N/D -----END PGP SIGNATURE-----
